Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:34:57 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040959

Secondary Accession Numbers

HMDB40959

Metabolite Identification

Common Name

Capsicoside C2

Description

Capsicoside C2 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Capsicoside C2.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214292D          

 61 69  0  0  0  0            999 V2000
    2.2582    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4577   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4577   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 48  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0040959
     RDKit          3D
Capsicoside C2
133141  0  0  0  0  0  0  0  0999 V2000
  -12.7664   -2.4443   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3204   -1.9540   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4781   -2.8916   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863   -2.3291   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -0.8429   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4720   -0.5215    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030   -0.5370   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -0.1784   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3579    1.0281   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475    0.9284   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209    2.0375   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.9446   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.1014   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    2.5560   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.8674    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.6702    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.5498    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.1274   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    0.6594   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.1049   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.4550   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.5143   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.5130   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.5970   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.2864    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.1376   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    1.1207    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    0.8818    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    2.0110    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947    3.2456    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -0.3964    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.3275    2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096   -1.5072    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049   -1.4490    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963   -2.5779    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -3.2133   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -2.2678   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -2.0841   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874   -0.7404   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   -2.7612   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9159   -2.2112    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -2.3840    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132   -1.0297    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2706    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -1.9074    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.9168   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    2.1983   -2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.7557    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9800    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.2355   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.5439    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.5668    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.1470    2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    0.7265    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364    0.8579    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.8193    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1658    2.0747    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7300    3.5089    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    1.2086    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -0.2297    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7715   -0.5128    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9618   -3.2641   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4000   -1.5438   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789   -2.6735   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0202   -1.9554   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637   -3.0365    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4433   -3.8575   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3941   -2.6482   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378   -2.7036    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8792    0.1572   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2919   -0.1532   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7832    1.8970   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -0.0703   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    1.1198   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146    2.9801   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.8276    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    2.9297   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.2294   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    3.6650   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    2.5196   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5436    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.4393    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    2.6442    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.1659    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.0822    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.0137   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.9330   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -1.0714   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -3.1845   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    0.6649   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    0.3176   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    0.7990    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8636    1.8871    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.0657    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    3.1889    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -0.5244    2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146   -1.1407    3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798   -2.4358    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812   -3.3065    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -2.6655   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055   -1.2894   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9650   -2.6181   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717   -0.6291   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7900   -3.8447   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6044   -2.8905    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784   -3.0327    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725   -0.8476    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.8167   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.2204    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.7530   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.7772   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.4846    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    3.7384   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.2305   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.1804   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.5036    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.8282   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -0.4274    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    1.0224    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -0.5515    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.2012    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.1871    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -0.1581    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191    1.4508    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224    2.8009    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5746    3.4463    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0931    3.8387   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9724    4.1997    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3076    1.5909    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -0.6871    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3483    0.3159    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4644   -1.4023    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9175   -0.8381    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 24 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
  7  2  1  0
 59  9  1  0
 60  5  1  0
 57 11  1  0
 54 12  1  0
 52 15  1  0
 48 19  1  0
 44 26  1  0
 42 35  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  7 70  1  0
  7 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 12 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 24 90  1  0
 26 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 35 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 44108  1  0
 45109  1  0
 46110  1  0
 47111  1  0
 48112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 55122  1  0
 55123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
 58128  1  0
 59129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 61133  1  0
M  END


  Mrv0541 02241214292D          

 61 69  0  0  0  0            999 V2000
    2.2582    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4577   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4577   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 48  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040959

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3

> <INCHI_KEY>
FZHRIKWBCQRSRD-UHFFFAOYSA-N

> <FORMULA>
C44H72O17

> <MOLECULAR_WEIGHT>
873.0323

> <EXACT_MASS>
872.476950878

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.17373695361607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6507129403333375

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.235754610138374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787853259350593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780576086115

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
210.69330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040959
     RDKit          3D
Capsicoside C2
133141  0  0  0  0  0  0  0  0999 V2000
  -12.7664   -2.4443   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3204   -1.9540   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4781   -2.8916   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863   -2.3291   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -0.8429   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4720   -0.5215    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030   -0.5370   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -0.1784   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3579    1.0281   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475    0.9284   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209    2.0375   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.9446   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.1014   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    2.5560   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.8674    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.6702    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.5498    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.1274   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    0.6594   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.1049   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.4550   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.5143   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.5130   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.5970   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.2864    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.1376   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    1.1207    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    0.8818    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    2.0110    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947    3.2456    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -0.3964    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.3275    2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096   -1.5072    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049   -1.4490    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963   -2.5779    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -3.2133   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -2.2678   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -2.0841   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874   -0.7404   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   -2.7612   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9159   -2.2112    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -2.3840    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132   -1.0297    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2706    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -1.9074    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.9168   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    2.1983   -2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.7557    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9800    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.2355   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.5439    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.5668    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.1470    2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    0.7265    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364    0.8579    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.8193    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1658    2.0747    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7300    3.5089    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    1.2086    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -0.2297    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7715   -0.5128    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9618   -3.2641   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4000   -1.5438   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789   -2.6735   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0202   -1.9554   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637   -3.0365    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4433   -3.8575   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3941   -2.6482   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378   -2.7036    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8792    0.1572   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2919   -0.1532   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7832    1.8970   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -0.0703   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    1.1198   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146    2.9801   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.8276    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    2.9297   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.2294   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    3.6650   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    2.5196   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5436    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.4393    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    2.6442    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.1659    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.0822    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.0137   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.9330   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -1.0714   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -3.1845   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    0.6649   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    0.3176   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    0.7990    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8636    1.8871    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.0657    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    3.1889    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -0.5244    2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146   -1.1407    3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798   -2.4358    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812   -3.3065    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -2.6655   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055   -1.2894   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9650   -2.6181   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717   -0.6291   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7900   -3.8447   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6044   -2.8905    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784   -3.0327    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725   -0.8476    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.8167   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.2204    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.7530   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.7772   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.4846    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    3.7384   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.2305   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.1804   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.5036    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.8282   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -0.4274    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    1.0224    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -0.5515    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.2012    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.1871    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -0.1581    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191    1.4508    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224    2.8009    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5746    3.4463    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0931    3.8387   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9724    4.1997    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3076    1.5909    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -0.6871    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3483    0.3159    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4644   -1.4023    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9175   -0.8381    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 24 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
  7  2  1  0
 59  9  1  0
 60  5  1  0
 57 11  1  0
 54 12  1  0
 52 15  1  0
 48 19  1  0
 44 26  1  0
 42 35  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  7 70  1  0
  7 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 12 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 24 90  1  0
 26 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 35 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 44108  1  0
 45109  1  0
 46110  1  0
 47111  1  0
 48112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 55122  1  0
 55123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
 58128  1  0
 59129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 61133  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.215   0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.215  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.881  -0.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.549  -0.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.549  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.881  -3.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.215  -2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.548  -3.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.882  -2.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.882  -0.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.217  -0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.679  -0.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.585   0.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.679   1.960   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.585   3.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.111   4.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.548  -0.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.548   1.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.882   2.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.217   1.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.376   3.017   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.051   1.190   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.051   2.729   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.457   2.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.702   3.009   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.540   4.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.788   5.445   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.214  -3.135   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.120  -2.365   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.120  -0.825   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.452  -0.055   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.452   1.485   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.787   2.255   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.452  -4.675   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.452  -3.135   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.787  -2.365   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.119  -3.135   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.787  -0.825   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.119  -0.055   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.453  -0.825   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.453  -2.365   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.788  -3.135   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.788  -4.675   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.120  -5.445   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.788   1.485   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.788  -0.055   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.120  -0.825   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.120  -2.365   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.454  -3.135   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -10.454  -0.055   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -11.789  -0.825   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.789  -2.365   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -13.121  -3.135   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.456  -2.365   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -15.788  -3.135   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -15.788  -0.055   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -14.456  -0.825   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.121  -0.055   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.121   1.485   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.134   5.167   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.889   4.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    2   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   14   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   15   22   24   61                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   60                                                  
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   29   34   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   31   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   40   45   47                                                  
CONECT   47   46   48   50                                                  
CONECT   48   42   47   49                                                  
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   54   56   58                                                  
CONECT   58   51   57   59                                                  
CONECT   59   58                                                            
CONECT   60   26   61                                                       
CONECT   61   23   60                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0040959
HETATM    1  C1  UNL     1     -12.766  -2.444  -1.157  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.320  -1.954  -1.250  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.478  -2.892  -0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.086  -2.329  -0.160  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.187  -0.843  -0.092  1.00  0.00           C  
HETATM    6  O1  UNL     1     -10.472  -0.522   0.388  1.00  0.00           O  
HETATM    7  C6  UNL     1     -11.303  -0.537  -0.745  1.00  0.00           C  
HETATM    8  O2  UNL     1      -8.952  -0.178  -1.267  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.358   1.028  -1.014  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.848   0.928  -1.274  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.321   2.037  -0.442  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.893   1.945  -0.051  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.919   2.101  -1.190  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.605   2.556  -0.542  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.350   1.867   0.749  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.892   1.670   0.994  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.276   0.550   0.194  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.650   1.127  -0.666  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.918   0.659  -0.427  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.417   0.105  -1.600  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.659  -0.455  -1.307  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.066  -1.514  -2.310  1.00  0.00           C  
HETATM   23  O5  UNL     1       3.078  -2.513  -2.260  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.734   0.597  -1.115  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.422   0.286   0.031  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.824   0.138  -0.185  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.386   1.121   0.591  1.00  0.00           O  
HETATM   28  C21 UNL     1       8.602   0.882   1.145  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.886   2.011   2.137  1.00  0.00           C  
HETATM   30  O8  UNL     1       8.895   3.246   1.486  1.00  0.00           O  
HETATM   31  C23 UNL     1       8.464  -0.396   1.988  1.00  0.00           C  
HETATM   32  O9  UNL     1       7.211  -0.328   2.592  1.00  0.00           O  
HETATM   33  C24 UNL     1       8.410  -1.507   0.930  1.00  0.00           C  
HETATM   34  O10 UNL     1       9.505  -1.449   0.103  1.00  0.00           O  
HETATM   35  C25 UNL     1      10.296  -2.578   0.094  1.00  0.00           C  
HETATM   36  O11 UNL     1      10.383  -3.213  -1.131  1.00  0.00           O  
HETATM   37  C26 UNL     1      10.902  -2.268  -2.050  1.00  0.00           C  
HETATM   38  C27 UNL     1      12.368  -2.084  -1.723  1.00  0.00           C  
HETATM   39  O12 UNL     1      12.687  -0.740  -1.691  1.00  0.00           O  
HETATM   40  C28 UNL     1      12.685  -2.761  -0.382  1.00  0.00           C  
HETATM   41  O13 UNL     1      13.916  -2.211   0.036  1.00  0.00           O  
HETATM   42  C29 UNL     1      11.659  -2.384   0.660  1.00  0.00           C  
HETATM   43  O14 UNL     1      11.913  -1.030   0.981  1.00  0.00           O  
HETATM   44  C30 UNL     1       7.163  -1.271   0.116  1.00  0.00           C  
HETATM   45  O15 UNL     1       6.074  -1.907   0.751  1.00  0.00           O  
HETATM   46  C31 UNL     1       3.981   1.917  -0.979  1.00  0.00           C  
HETATM   47  O16 UNL     1       3.383   2.198  -2.193  1.00  0.00           O  
HETATM   48  C32 UNL     1       2.856   1.756   0.048  1.00  0.00           C  
HETATM   49  O17 UNL     1       2.255   2.980   0.198  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.258  -0.236  -0.605  1.00  0.00           C  
HETATM   51  C34 UNL     1      -2.545  -0.544   0.080  1.00  0.00           C  
HETATM   52  C35 UNL     1      -3.092   0.567   0.943  1.00  0.00           C  
HETATM   53  C36 UNL     1      -2.799   0.147   2.393  1.00  0.00           C  
HETATM   54  C37 UNL     1      -4.575   0.726   0.790  1.00  0.00           C  
HETATM   55  C38 UNL     1      -5.336   0.858   2.065  1.00  0.00           C  
HETATM   56  C39 UNL     1      -6.454   1.819   2.068  1.00  0.00           C  
HETATM   57  C40 UNL     1      -7.166   2.075   0.804  1.00  0.00           C  
HETATM   58  C41 UNL     1      -7.730   3.509   0.883  1.00  0.00           C  
HETATM   59  C42 UNL     1      -8.328   1.209   0.511  1.00  0.00           C  
HETATM   60  C43 UNL     1      -8.219  -0.230   0.937  1.00  0.00           C  
HETATM   61  C44 UNL     1      -8.772  -0.513   2.292  1.00  0.00           C  
HETATM   62  H1  UNL     1     -12.962  -3.264  -1.849  1.00  0.00           H  
HETATM   63  H2  UNL     1     -13.400  -1.544  -1.408  1.00  0.00           H  
HETATM   64  H3  UNL     1     -12.979  -2.674  -0.090  1.00  0.00           H  
HETATM   65  H4  UNL     1     -11.020  -1.955  -2.329  1.00  0.00           H  
HETATM   66  H5  UNL     1     -10.964  -3.036   0.543  1.00  0.00           H  
HETATM   67  H6  UNL     1     -10.443  -3.857  -0.958  1.00  0.00           H  
HETATM   68  H7  UNL     1      -8.394  -2.648  -0.964  1.00  0.00           H  
HETATM   69  H8  UNL     1      -8.738  -2.704   0.838  1.00  0.00           H  
HETATM   70  H9  UNL     1     -10.879   0.157  -1.526  1.00  0.00           H  
HETATM   71  H10 UNL     1     -12.292  -0.153  -0.480  1.00  0.00           H  
HETATM   72  H11 UNL     1      -8.783   1.897  -1.515  1.00  0.00           H  
HETATM   73  H12 UNL     1      -6.490  -0.070  -1.049  1.00  0.00           H  
HETATM   74  H13 UNL     1      -6.732   1.120  -2.367  1.00  0.00           H  
HETATM   75  H14 UNL     1      -6.415   2.980  -1.062  1.00  0.00           H  
HETATM   76  H15 UNL     1      -4.700   2.828   0.632  1.00  0.00           H  
HETATM   77  H16 UNL     1      -4.313   2.930  -1.841  1.00  0.00           H  
HETATM   78  H17 UNL     1      -3.809   1.229  -1.826  1.00  0.00           H  
HETATM   79  H18 UNL     1      -2.763   3.665  -0.373  1.00  0.00           H  
HETATM   80  H19 UNL     1      -1.764   2.520  -1.265  1.00  0.00           H  
HETATM   81  H20 UNL     1      -2.718   2.544   1.579  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.730   1.439   2.084  1.00  0.00           H  
HETATM   83  H22 UNL     1      -0.394   2.644   0.813  1.00  0.00           H  
HETATM   84  H23 UNL     1       0.275  -0.166   0.861  1.00  0.00           H  
HETATM   85  H24 UNL     1       1.867  -0.082   0.402  1.00  0.00           H  
HETATM   86  H25 UNL     1       3.492  -1.014  -0.338  1.00  0.00           H  
HETATM   87  H26 UNL     1       5.027  -1.933  -1.930  1.00  0.00           H  
HETATM   88  H27 UNL     1       4.179  -1.071  -3.312  1.00  0.00           H  
HETATM   89  H28 UNL     1       3.310  -3.184  -1.553  1.00  0.00           H  
HETATM   90  H29 UNL     1       5.327   0.665  -2.024  1.00  0.00           H  
HETATM   91  H30 UNL     1       7.020   0.318  -1.285  1.00  0.00           H  
HETATM   92  H31 UNL     1       9.439   0.799   0.423  1.00  0.00           H  
HETATM   93  H32 UNL     1       9.864   1.887   2.634  1.00  0.00           H  
HETATM   94  H33 UNL     1       8.109   2.066   2.912  1.00  0.00           H  
HETATM   95  H34 UNL     1       8.240   3.189   0.740  1.00  0.00           H  
HETATM   96  H35 UNL     1       9.286  -0.524   2.688  1.00  0.00           H  
HETATM   97  H36 UNL     1       7.015  -1.141   3.114  1.00  0.00           H  
HETATM   98  H37 UNL     1       8.280  -2.436   1.484  1.00  0.00           H  
HETATM   99  H38 UNL     1       9.781  -3.306   0.794  1.00  0.00           H  
HETATM  100  H39 UNL     1      10.831  -2.665  -3.079  1.00  0.00           H  
HETATM  101  H40 UNL     1      10.405  -1.289  -1.938  1.00  0.00           H  
HETATM  102  H41 UNL     1      12.965  -2.618  -2.479  1.00  0.00           H  
HETATM  103  H42 UNL     1      13.672  -0.629  -1.688  1.00  0.00           H  
HETATM  104  H43 UNL     1      12.790  -3.845  -0.503  1.00  0.00           H  
HETATM  105  H44 UNL     1      14.604  -2.891   0.166  1.00  0.00           H  
HETATM  106  H45 UNL     1      11.878  -3.033   1.545  1.00  0.00           H  
HETATM  107  H46 UNL     1      11.573  -0.848   1.905  1.00  0.00           H  
HETATM  108  H47 UNL     1       7.361  -1.817  -0.864  1.00  0.00           H  
HETATM  109  H48 UNL     1       5.550  -1.220   1.212  1.00  0.00           H  
HETATM  110  H49 UNL     1       4.609   2.753  -0.680  1.00  0.00           H  
HETATM  111  H50 UNL     1       3.829   1.777  -2.954  1.00  0.00           H  
HETATM  112  H51 UNL     1       3.368   1.485   0.993  1.00  0.00           H  
HETATM  113  H52 UNL     1       2.748   3.738  -0.163  1.00  0.00           H  
HETATM  114  H53 UNL     1      -0.766  -1.231  -0.828  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.431   0.180  -1.642  1.00  0.00           H  
HETATM  116  H55 UNL     1      -2.428  -1.504   0.667  1.00  0.00           H  
HETATM  117  H56 UNL     1      -3.297  -0.828  -0.714  1.00  0.00           H  
HETATM  118  H57 UNL     1      -1.825  -0.427   2.380  1.00  0.00           H  
HETATM  119  H58 UNL     1      -2.584   1.022   3.035  1.00  0.00           H  
HETATM  120  H59 UNL     1      -3.541  -0.551   2.782  1.00  0.00           H  
HETATM  121  H60 UNL     1      -4.948  -0.201   0.279  1.00  0.00           H  
HETATM  122  H61 UNL     1      -4.600   1.187   2.857  1.00  0.00           H  
HETATM  123  H62 UNL     1      -5.662  -0.158   2.437  1.00  0.00           H  
HETATM  124  H63 UNL     1      -7.219   1.451   2.816  1.00  0.00           H  
HETATM  125  H64 UNL     1      -6.122   2.801   2.524  1.00  0.00           H  
HETATM  126  H65 UNL     1      -8.575   3.446   1.619  1.00  0.00           H  
HETATM  127  H66 UNL     1      -8.093   3.839  -0.100  1.00  0.00           H  
HETATM  128  H67 UNL     1      -6.972   4.200   1.327  1.00  0.00           H  
HETATM  129  H68 UNL     1      -9.308   1.591   0.883  1.00  0.00           H  
HETATM  130  H69 UNL     1      -7.254  -0.687   0.734  1.00  0.00           H  
HETATM  131  H70 UNL     1      -9.348   0.316   2.718  1.00  0.00           H  
HETATM  132  H71 UNL     1      -9.464  -1.402   2.245  1.00  0.00           H  
HETATM  133  H72 UNL     1      -7.918  -0.838   2.950  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    7   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6    8   60
CONECT    6    7
CONECT    7   70   71
CONECT    8    9
CONECT    9   10   59   72
CONECT   10   11   73   74
CONECT   11   12   57   75
CONECT   12   13   54   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   52   81
CONECT   16   17   82   83
CONECT   17   18   50   84
CONECT   18   19
CONECT   19   20   48   85
CONECT   20   21
CONECT   21   22   24   86
CONECT   22   23   87   88
CONECT   23   89
CONECT   24   25   46   90
CONECT   25   26
CONECT   26   27   44   91
CONECT   27   28
CONECT   28   29   31   92
CONECT   29   30   93   94
CONECT   30   95
CONECT   31   32   33   96
CONECT   32   97
CONECT   33   34   44   98
CONECT   34   35
CONECT   35   36   42   99
CONECT   36   37
CONECT   37   38  100  101
CONECT   38   39   40  102
CONECT   39  103
CONECT   40   41   42  104
CONECT   41  105
CONECT   42   43  106
CONECT   43  107
CONECT   44   45  108
CONECT   45  109
CONECT   46   47   48  110
CONECT   47  111
CONECT   48   49  112
CONECT   49  113
CONECT   50   51  114  115
CONECT   51   52  116  117
CONECT   52   53   54
CONECT   53  118  119  120
CONECT   54   55  121
CONECT   55   56  122  123
CONECT   56   57  124  125
CONECT   57   58   59
CONECT   58  126  127  128
CONECT   59   60  129
CONECT   60   61  130
CONECT   61  131  132  133
END

HMDB0040959
     RDKit          3D
Capsicoside C2
133141  0  0  0  0  0  0  0  0999 V2000
  -12.7664   -2.4443   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3204   -1.9540   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4781   -2.8916   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863   -2.3291   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -0.8429   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4720   -0.5215    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030   -0.5370   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520   -0.1784   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3579    1.0281   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475    0.9284   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209    2.0375   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.9446   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.1014   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    2.5560   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.8674    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.6702    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.5498    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.1274   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    0.6594   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.1049   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.4550   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -1.5143   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.5130   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.5970   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.2864    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    0.1376   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    1.1207    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    0.8818    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    2.0110    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947    3.2456    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   -0.3964    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -0.3275    2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096   -1.5072    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049   -1.4490    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963   -2.5779    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -3.2133   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -2.2678   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -2.0841   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874   -0.7404   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   -2.7612   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9159   -2.2112    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -2.3840    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132   -1.0297    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2706    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -1.9074    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    1.9168   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    2.1983   -2.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.7557    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9800    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.2355   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.5439    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.5668    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.1470    2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    0.7265    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364    0.8579    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.8193    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1658    2.0747    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7300    3.5089    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3283    1.2086    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -0.2297    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7715   -0.5128    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9618   -3.2641   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4000   -1.5438   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789   -2.6735   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0202   -1.9554   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637   -3.0365    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4433   -3.8575   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3941   -2.6482   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7378   -2.7036    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8792    0.1572   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2919   -0.1532   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7832    1.8970   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -0.0703   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    1.1198   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146    2.9801   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.8276    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    2.9297   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.2294   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    3.6650   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    2.5196   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5436    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.4393    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    2.6442    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.1659    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.0822    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.0137   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.9330   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -1.0714   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -3.1845   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    0.6649   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    0.3176   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    0.7990    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8636    1.8871    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.0657    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    3.1889    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -0.5244    2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146   -1.1407    3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798   -2.4358    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812   -3.3065    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -2.6655   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055   -1.2894   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9650   -2.6181   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717   -0.6291   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7900   -3.8447   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6044   -2.8905    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784   -3.0327    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725   -0.8476    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.8167   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.2204    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.7530   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.7772   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.4846    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    3.7384   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.2305   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.1804   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.5036    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.8282   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -0.4274    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    1.0224    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -0.5515    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.2012    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.1871    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -0.1581    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191    1.4508    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224    2.8009    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5746    3.4463    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0931    3.8387   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9724    4.1997    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3076    1.5909    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -0.6871    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3483    0.3159    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4644   -1.4023    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9175   -0.8381    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 24 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
  7  2  1  0
 59  9  1  0
 60  5  1  0
 57 11  1  0
 54 12  1  0
 52 15  1  0
 48 19  1  0
 44 26  1  0
 42 35  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  7 70  1  0
  7 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 12 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 24 90  1  0
 26 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 35 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 42106  1  0
 43107  1  0
 44108  1  0
 45109  1  0
 46110  1  0
 47111  1  0
 48112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 55122  1  0
 55123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
 58128  1  0
 59129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 61133  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₇

Average Molecular Weight

873.0323

Monoisotopic Molecular Weight

872.476950878

IUPAC Name

2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

125456-09-9

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3

InChI Key

FZHRIKWBCQRSRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040959)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040959)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040959)

Source

Endogenous

Endogenous (HMDB: HMDB0040959)

Plant

Plant (HMDB: HMDB0040959)

Animal

Animal (HMDB: HMDB0040959)

Exogenous

Food

Food (HMDB: HMDB0040959)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0040959)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040959)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040959)

Lipid metabolism pathway (HMDB: HMDB0040959)

Cellular process

Cell signaling (HMDB: HMDB0040959)

Biochemical process

Lipid transport (HMDB: HMDB0040959)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040959)

Molecular messenger

Signaling molecule (HMDB: HMDB0040959)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040959)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.69 m³·mol⁻¹	ChemAxon
Polarizability	95.17 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.662	30932474
DeepCCS	[M+Na]+	292.017	30932474
AllCCS	[M+H]+	278.7	32859911
AllCCS	[M+H-H2O]+	279.0	32859911
AllCCS	[M+NH4]+	278.4	32859911
AllCCS	[M+Na]+	278.2	32859911
AllCCS	[M-H]-	253.3	32859911
AllCCS	[M+Na-2H]-	259.2	32859911
AllCCS	[M+HCOO]-	265.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.91 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	173.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3635.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	147.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	493.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	657.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	514.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1080.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	635.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1744.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	262.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	280.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	77.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capsicoside C2	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1	4174.8	Standard polar	33892256
Capsicoside C2	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1	5481.0	Standard non polar	33892256
Capsicoside C2	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1	6565.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Positive-QTOF	splash10-06fr-7104880980-bc1951a1603c57561647	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Positive-QTOF	splash10-016r-4224960400-98ecd3bbf474ee24163f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Positive-QTOF	splash10-014i-8306940110-72fe3b792fafd482c093	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Negative-QTOF	splash10-01b9-5323530590-d7acc197739dbf6a82f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Negative-QTOF	splash10-014i-2514950430-a886e30388ca23806752	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Negative-QTOF	splash10-016r-6803930010-bfb60c0c57a484d67553	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Negative-QTOF	splash10-00fr-0100040090-6acfcd2ed97ca8bc4eae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Negative-QTOF	splash10-074i-4400010960-6818dee9ca2150a6237c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Negative-QTOF	splash10-06r6-9501330110-b48613e70fa9ae647eb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Positive-QTOF	splash10-00fr-0130020190-d69a3a636aa584a954fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Positive-QTOF	splash10-00u2-0914240230-ed49094d42bf7f860ed5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Positive-QTOF	splash10-07bk-1931601000-23646af3c80eff37389a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020809

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14408725

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Capsicoside C2 (HMDB0040959)

MOL for HMDB0040959 (Capsicoside C2)

3D MOL for HMDB0040959 (Capsicoside C2)

3D SDF for HMDB0040959 (Capsicoside C2)

3D-SDF for HMDB0040959 (Capsicoside C2)

PDB for HMDB0040959 (Capsicoside C2)

3D PDB for HMDB0040959 (Capsicoside C2)

SMILES for HMDB0040959 (Capsicoside C2)

INCHI for HMDB0040959 (Capsicoside C2)

Structure for HMDB0040959 (Capsicoside C2)

3D Structure for HMDB0040959 (Capsicoside C2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra